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MMsINC code: MMs03219545

Type: Neutral
Formula: C₇H₉F₄NO₃S

SMILES:

S(C(F)(F)C(F)F)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C7H9F4NO3S/c1-3(13)12-4(5(14)15)2-16-7(10,11)6(8)9/h4,6H,2H2,1H3,(H,12,13)(H,14,15)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.032 kcal/mol

Physical Properties
Molecular Weight: 263.211 g/mol	logS: -2.0456	SlogP: 2.0066	Reactive groups: 0

Topological Properties
Globularity: 0.0746777	Sterimol/B1: 2.10861	Sterimol/B2: 2.9174	Sterimol/B3: 3.33083
Sterimol/B4: 7.59617	Sterimol/L: 12.2398

Surface and Volume Properties
Accessible surface: 428.076	Positive charged surface: 185.525	Negative charged surface: 242.55	Volume: 189.5
Hydrophobic surface: 140.527	Hydrophilic surface: 287.549

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03219546
PUBCHEM-ZINC05167311